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2-Amino-5-[[1-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 75085efe-9e26-4726-9dad-f0aaf06e0324
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-amino-5-[[1-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILES (Canonical) C(CC(=O)NC(CS)C(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(C(=O)O)N
SMILES (Isomeric) C(CC(=O)NC(CS)C(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(C(=O)O)N
InChI InChI=1S/C18H29N5O10S2/c19-8(17(30)31)1-3-12(24)22-11(7-35)16(29)23-9(18(32)33)2-4-13(25)21-10(6-34)15(28)20-5-14(26)27/h8-11,34-35H,1-7,19H2,(H,20,28)(H,21,25)(H,22,24)(H,23,29)(H,26,27)(H,30,31)(H,32,33)
InChI Key CGZITCMVSSNQPE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H29N5O10S2
Molecular Weight 539.60 g/mol
Exact Mass 539.13558449 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP -5.60
Atomic LogP (AlogP) -3.44
H-Bond Acceptor 10
H-Bond Donor 10
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Amino-5-[[1-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8377 83.77%
Caco-2 - 0.9000 90.00%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5536 55.36%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.9237 92.37%
OATP1B3 inhibitior + 0.9486 94.86%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.7848 78.48%
P-glycoprotein inhibitior - 0.4457 44.57%
P-glycoprotein substrate - 0.8406 84.06%
CYP3A4 substrate - 0.5439 54.39%
CYP2C9 substrate - 0.6240 62.40%
CYP2D6 substrate - 0.7955 79.55%
CYP3A4 inhibition - 0.9390 93.90%
CYP2C9 inhibition - 0.9179 91.79%
CYP2C19 inhibition - 0.9190 91.90%
CYP2D6 inhibition - 0.9502 95.02%
CYP1A2 inhibition - 0.9437 94.37%
CYP2C8 inhibition - 0.9029 90.29%
CYP inhibitory promiscuity - 0.9898 98.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.7183 71.83%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.8365 83.65%
Skin corrosion - 0.9419 94.19%
Ames mutagenesis + 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7515 75.15%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.7024 70.24%
skin sensitisation - 0.9338 93.38%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.9141 91.41%
Acute Oral Toxicity (c) III 0.6713 67.13%
Estrogen receptor binding + 0.6759 67.59%
Androgen receptor binding - 0.5890 58.90%
Thyroid receptor binding + 0.5947 59.47%
Glucocorticoid receptor binding + 0.5388 53.88%
Aromatase binding + 0.6683 66.83%
PPAR gamma + 0.6288 62.88%
Honey bee toxicity - 0.9009 90.09%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity - 0.9148 91.48%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4040 P28482 MAP kinase ERK2 99.40% 83.82%
CHEMBL236 P41143 Delta opioid receptor 98.74% 99.35%
CHEMBL2581 P07339 Cathepsin D 98.18% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.32% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.29% 99.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.99% 92.29%
CHEMBL1255126 O15151 Protein Mdm4 92.93% 90.20%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.14% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.09% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.98% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.77% 97.21%
CHEMBL3234 P08631 Tyrosine-protein kinase HCK 87.60% 88.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.96% 96.09%
CHEMBL3784 Q09472 Histone acetyltransferase p300 86.75% 93.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.62% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.99% 96.95%
CHEMBL230 P35354 Cyclooxygenase-2 85.18% 89.63%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.80% 97.23%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.79% 82.86%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 84.44% 96.28%
CHEMBL2514 O95665 Neurotensin receptor 2 84.13% 100.00%
CHEMBL4801 P29466 Caspase-1 83.51% 96.85%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.65% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.60% 96.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.47% 89.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.01% 98.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.27% 90.71%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 80.89% 98.24%
CHEMBL2973 O75116 Rho-associated protein kinase 2 80.87% 96.73%
CHEMBL233 P35372 Mu opioid receptor 80.73% 97.93%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.51% 96.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10098772
LOTUS LTS0271126
wikiData Q104958452